Consensus flow list

Identity

Type
Chemical salt
CAS
3598-16-1
EC
222-746-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Sodium Phenoxyacetate

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string WBNLQFBTBJUTOG-UHFFFAOYSA-N, WPTJBFNYRRZIDZ-UHFFFAOYSA-M
InChI2D string chemrof:inchi2d_string InChI=1S/C8H8O3.Na/c9-8(10)6-11-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1
IUPAC name chemrof:IUPAC_name Sodium Phenoxyacetate
Molecular formula chemrof:molecular_formula C8H7NaO3, C8H8NaO3
SMILES string chemrof:smiles_string O=C([O-])COc1ccccc1.[Na+]

Known URLs

2

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=3598-16-1 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/67302744 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
c6f2a038-d72b-48b6-956a-f9b2d1fa54fc Environmental → Air → Aircraft cruise height EF 3.1 kg 2
6064da37-8593-4d0d-8a9a-a2f58e945b8f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
57818347-0298-4fe7-a6b1-729e7bb195b9 Environmental → Air → Indoor EF 3.1 kg 2
509117ec-f9a5-43f3-bdb5-255cc637599c Environmental → Air → Long-term EF 3.1 kg 0
5782cee5-c35b-4a19-8277-21ab1f5d9192 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
68a311ce-26d2-4083-804e-27120f3089f1 Environmental → Air → Unknown EF 3.1 kg 2
969246d2-a19b-48a5-bb6a-82f1d16d2b7c Environmental → Ground → Agricultural EF 3.1 kg 2
f873c601-74bd-48b0-8988-7a65261ede11 Environmental → Ground → Non-agricultural EF 3.1 kg 2
dd39b9be-cfce-46c5-9f83-c342cad6c008 Environmental → Ground → Unknown EF 3.1 kg 2
bd906407-18b1-4f8a-bbde-371c5189c98d Environmental → Water → Long-term EF 3.1 kg 0
916d622c-2488-4d5d-9835-6d75c344cf3d Environmental → Water → Ocean EF 3.1 kg 2
50ed56c0-fccd-4145-b654-f326a9d6a3e7 Environmental → Water → Surface water EF 3.1 kg 2
2105d7e6-f304-4681-841a-7a4529ba28ce Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-008fa89033157faf",
  "prefLabel": [
    {
      "@value": "Sodium Phenoxyacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Acetic acid, 2-phenoxy-, sodium salt (1:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3598-16-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3598-16-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, phenoxy-, sodium salt",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:3598-16-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=3598-16-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H7NaO3",
        "C8H8NaO3"
      ],
      "attested_by": {
        "C8H8NaO3": [
          "enrich_references.pubchem_semantic"
        ],
        "C8H7NaO3": [
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:67302744"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C([O-])COc1ccccc1.[Na+]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "WBNLQFBTBJUTOG-UHFFFAOYSA-N",
        "WPTJBFNYRRZIDZ-UHFFFAOYSA-M"
      ],
      "attested_by": {
        "WBNLQFBTBJUTOG-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic"
        ],
        "WPTJBFNYRRZIDZ-UHFFFAOYSA-M": [
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:67302744"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C([O-])COc1ccccc1.[Na+]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "O=C([O-])COc1ccccc1.[Na+]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Sodium Phenoxyacetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C([O-])COc1ccccc1.[Na+]"
          ]
        }
      ],
      "attested_by": {
        "O=C([O-])COc1ccccc1.[Na+]": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H8O3.Na/c9-8(10)6-11-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Sodium Phenoxyacetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "O=C([O-])COc1ccccc1.[Na+]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C8H8O3.Na/c9-8(10)6-11-7-4-2-1-3-5-7;/h1-5H,6H2,(H,9,10);/q;+1/p-1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Sodium Phenoxyacetate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Sodium Phenoxyacetate"
        ]
      },
      "attested_by": {
        "Sodium Phenoxyacetate": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=3598-16-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67302744;CAS:3598-16-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[3598-16-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/67302744",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67302744;CAS:3598-16-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[3598-16-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "2105d7e6-f304-4681-841a-7a4529ba28ce",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_ionic",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/ChemicalSalt"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_ionic"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "3598-16-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=3598-16-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=3598-16-1"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "222-746-8"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=222-746-8"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/ChemicalSalt"
  ]
}

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